JXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.40Å | |
| C02 | C07 | doub | 1.41Å | 1.44Å | Aromatic |
| C02 | N03 | sing | 1.33Å | 1.36Å | Aromatic |
| N08 | C07 | sing | 1.36Å | 1.41Å | Aromatic |
| N08 | C09 | doub | 1.30Å | 1.33Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.44Å | Aromatic |
| N03 | C04 | doub | 1.32Å | 1.38Å | Aromatic |
| BR1 | C09 | sing | 1.89Å | 1.92Å | |
| C09 | N11 | sing | 1.36Å | 1.42Å | Aromatic |
| C06 | N11 | sing | 1.37Å | 1.44Å | Aromatic |
| C06 | N05 | doub | 1.33Å | 1.36Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.34Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | BR2 | sing | 1.97Å | 2.04Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| N01 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C07 | 123.8° | 120.8° |
| N01 | C02 | N03 | 117.9° | 120.8° |
| C02 | N01 | H10 | 109.5° | 120.0° |
| C02 | N01 | H11 | 109.5° | 120.0° |
| C07 | C02 | N03 | 118.3° | 118.5° |
| C02 | C07 | N08 | 134.3° | 134.6° |
| C02 | C07 | C06 | 117.0° | 118.2° |
| C02 | N03 | C04 | 118.0° | 121.2° |
| C07 | N08 | C09 | 105.4° | 109.4° |
| N08 | C07 | C06 | 108.7° | 107.2° |
| N08 | C09 | BR1 | 124.7° | 125.0° |
| N08 | C09 | N11 | 116.0° | 110.0° |
| C07 | C06 | N11 | 108.0° | 106.0° |
| C07 | C06 | N05 | 125.0° | 119.1° |
| N03 | C04 | N05 | 129.5° | 122.5° |
| N03 | C04 | H5 | 115.2° | 118.7° |
| BR1 | C09 | N11 | 119.2° | 125.1° |
| C09 | N11 | C06 | 101.9° | 107.4° |
| C09 | N11 | C12 | 127.8° | 126.3° |
| N11 | C06 | N05 | 127.0° | 134.9° |
| C06 | N11 | C12 | 130.3° | 126.3° |
| C06 | N05 | C04 | 112.2° | 120.7° |
| N05 | C04 | H5 | 115.3° | 118.8° |
| N11 | C12 | C13 | 114.3° | 109.4° |
| N11 | C12 | H6 | 108.2° | 109.4° |
| N11 | C12 | H7 | 108.2° | 109.5° |
| C12 | C13 | C14 | 115.5° | 109.4° |
| C12 | C13 | H1 | 107.9° | 109.5° |
| C12 | C13 | H2 | 107.9° | 109.5° |
| C13 | C12 | H6 | 108.2° | 109.5° |
| C13 | C12 | H7 | 108.3° | 109.5° |
| C13 | C14 | C15 | 113.1° | 109.5° |
| C14 | C13 | H1 | 108.0° | 109.5° |
| C14 | C13 | H2 | 108.0° | 109.4° |
| C13 | C14 | H8 | 108.6° | 109.5° |
| C13 | C14 | H9 | 108.5° | 109.5° |
| C14 | C15 | BR2 | 111.9° | 109.5° |
| C14 | C15 | H3 | 108.9° | 109.4° |
| C14 | C15 | H4 | 108.8° | 109.5° |
| C15 | C14 | H8 | 108.5° | 109.5° |
| C15 | C14 | H9 | 108.6° | 109.5° |
| BR2 | C15 | H3 | 108.9° | 109.5° |
| BR2 | C15 | H4 | 108.9° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.4° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | N01 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C07 | N03 | 179.9° | 179.7° |
| N01 | C02 | C07 | N08 | 0.1° | 0.3° |
| N01 | C02 | C07 | C06 | 180.0° | 179.8° |
| N01 | C02 | N03 | C04 | 179.9° | 179.7° |
| C02 | N01 | H10 | H11 | 120.0° | 180.0° |
| C02 | C07 | N08 | C06 | 179.9° | 179.9° |
| C02 | C07 | N08 | C09 | 179.9° | 179.9° |
| C07 | C02 | N03 | C04 | 0.0° | 0.0° |
| C02 | C07 | C06 | N11 | 180.0° | 180.0° |
| C02 | C07 | C06 | N05 | 0.1° | 0.0° |
| C07 | C02 | N01 | H10 | 179.9° | 0.0° |
| C07 | C02 | N01 | H11 | 59.9° | 180.0° |
| N03 | C02 | C07 | N08 | 180.0° | 180.0° |
| N03 | C02 | C07 | C06 | 0.1° | 0.1° |
| C02 | N03 | C04 | N05 | 0.1° | 0.1° |
| C02 | N03 | C04 | H5 | 179.9° | 180.0° |
| N03 | C02 | N01 | H10 | 0.0° | 179.7° |
| N03 | C02 | N01 | H11 | 120.0° | 0.3° |
| C07 | N08 | C09 | BR1 | 179.9° | 180.0° |
| C07 | N08 | C09 | N11 | 0.0° | 0.0° |
| N08 | C07 | C06 | N11 | 0.1° | 0.0° |
| N08 | C07 | C06 | N05 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 0.0° | 0.0° |
| N08 | C09 | BR1 | N11 | 179.9° | 180.0° |
| N08 | C09 | N11 | C06 | 0.0° | 0.0° |
| N08 | C09 | N11 | C12 | 179.9° | 180.0° |
| C07 | C06 | N11 | C09 | 0.1° | 0.0° |
| C07 | C06 | N11 | N05 | 180.0° | 180.0° |
| C07 | C06 | N05 | C04 | 0.0° | 0.0° |
| C07 | C06 | N11 | C12 | 179.9° | 180.0° |
| N03 | C04 | N05 | C06 | 0.1° | 0.1° |
| N03 | C04 | N05 | H5 | 180.0° | 180.0° |
| BR1 | C09 | N11 | C06 | 179.9° | 180.0° |
| BR1 | C09 | N11 | C12 | 0.2° | 0.0° |
| C09 | N11 | C06 | C12 | 179.9° | 180.0° |
| C09 | N11 | C06 | N05 | 180.0° | 180.0° |
| C09 | N11 | C12 | C13 | 63.2° | 90.0° |
| C09 | N11 | C12 | H6 | 57.6° | 150.0° |
| C09 | N11 | C12 | H7 | 176.1° | 30.0° |
| N11 | C06 | N05 | C04 | 179.9° | 180.0° |
| C06 | N11 | C12 | C13 | 116.7° | 90.0° |
| C06 | N11 | C12 | H6 | 122.6° | 30.0° |
| C06 | N11 | C12 | H7 | 4.0° | 150.0° |
| N05 | C06 | N11 | C12 | 0.1° | 0.0° |
| C06 | N05 | C04 | H5 | 179.9° | 180.0° |
| N11 | C12 | C13 | H6 | 120.7° | 120.0° |
| N11 | C12 | C13 | H7 | 120.7° | 120.0° |
| N11 | C12 | C13 | C14 | 138.3° | 180.0° |
| N11 | C12 | C13 | H1 | 17.4° | 60.0° |
| N11 | C12 | C13 | H2 | 100.8° | 60.0° |
| N11 | C12 | H6 | H7 | 117.8° | 120.0° |
| C12 | C13 | C14 | H1 | 120.9° | 120.0° |
| C12 | C13 | C14 | H2 | 120.9° | 120.0° |
| C12 | C13 | C14 | C15 | 125.8° | 180.0° |
| C12 | C13 | H1 | H2 | 117.2° | 120.1° |
| C13 | C12 | H6 | H7 | 117.8° | 120.1° |
| C12 | C13 | C14 | H8 | 5.3° | 60.0° |
| C12 | C13 | C14 | H9 | 113.6° | 60.0° |
| C13 | C14 | C15 | H8 | 120.5° | 120.0° |
| C13 | C14 | C15 | H9 | 120.5° | 120.0° |
| C13 | C14 | C15 | BR2 | 78.4° | 180.0° |
| C14 | C13 | H1 | H2 | 117.3° | 119.9° |
| C13 | C14 | C15 | H3 | 41.9° | 60.0° |
| C13 | C14 | C15 | H4 | 161.2° | 60.0° |
| C14 | C13 | C12 | H6 | 101.0° | 60.1° |
| C14 | C13 | C12 | H7 | 17.6° | 60.0° |
| C13 | C14 | H8 | H9 | 118.3° | 120.0° |
| C14 | C15 | BR2 | H3 | 120.4° | 120.0° |
| C14 | C15 | BR2 | H4 | 120.3° | 120.0° |
| C15 | C14 | C13 | H1 | 113.3° | 60.0° |
| C15 | C14 | C13 | H2 | 4.9° | 60.0° |
| C14 | C15 | H3 | H4 | 118.9° | 120.0° |
| C15 | C14 | H8 | H9 | 118.4° | 120.0° |
| BR2 | C15 | H3 | H4 | 118.9° | 120.0° |
| BR2 | C15 | C14 | H8 | 161.0° | 60.0° |
| BR2 | C15 | C14 | H9 | 42.1° | 60.0° |
| H1 | C13 | C12 | H6 | 138.1° | 60.0° |
| H1 | C13 | C12 | H7 | 103.3° | 180.0° |
| H1 | C13 | C14 | H8 | 126.2° | 180.0° |
| H1 | C13 | C14 | H9 | 7.3° | 60.0° |
| H2 | C13 | C12 | H6 | 19.9° | 180.0° |
| H2 | C13 | C12 | H7 | 138.5° | 59.9° |
| H2 | C13 | C14 | H8 | 115.6° | 60.0° |
| H2 | C13 | C14 | H9 | 125.5° | 180.0° |
| H3 | C15 | C14 | H8 | 78.6° | 180.0° |
| H3 | C15 | C14 | H9 | 162.5° | 60.0° |
| H4 | C15 | C14 | H8 | 40.6° | 60.0° |
| H4 | C15 | C14 | H9 | 78.3° | 180.0° |
